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Strong Coupling of the Fe-Spin State and the As-As Hybridization in Iron-Pnictide Superconductors from First-Principle Calculations
From first-principles calculations, we unravel surprisingly strong interactions between arsenic ions in iron pnictides, the strength of which is controlled by the Fe-spin state. Reducing the Fe-magnetic moment weakens the Fe-As bonding, and in turn, increases As-As interactions, causing giant reduction in the c axis. For the CaFe2As2 system, this …